#------------------------------------------------------------------------------ #$Date: 2020-01-22 17:34:23 +0200 (Wed, 22 Jan 2020) $ #$Revision: 247092 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500096.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500096 _cell_angle_alpha 90.000 _cell_angle_beta 104.147 _cell_angle_gamma 90.000 _cell_length_a 8.1432 _cell_length_b 7.6307 _cell_length_c 12.1977 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file born03.fcf _cod_data_source_block born03 _shelx_title ' borno3_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.93 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 950.42 796.75 20.95 o 2 0 0 199.71 181.08 1.79 o 3 0 0 584.08 641.18 6.81 o 4 0 0 240.99 278.13 2.26 o 5 0 0 647.44 676.66 5.65 o 6 0 0 583.34 628.13 5.07 o 7 0 0 5.36 5.32 0.26 o 8 0 0 30.67 30.64 0.73 o 9 0 0 0.15 0.47 0.16 o 10 0 0 17.34 16.51 0.50 o 1 1 0 53.64 52.68 0.38 o 2 1 0 236.31 268.39 1.94 o 3 1 0 848.98 928.99 9.12 o 4 1 0 1299.04 1434.09 9.91 o 5 1 0 6.21 4.47 0.10 o 6 1 0 818.35 884.83 5.47 o 7 1 0 26.87 25.60 0.34 o 8 1 0 17.48 17.33 0.30 o 9 1 0 6.65 6.91 0.20 o 10 1 0 75.63 79.87 0.73 o 0 2 0 3914.56 2612.67 119.08 o 1 2 0 493.54 473.07 4.39 o 2 2 0 1985.16 1940.84 61.90 o 3 2 0 37.22 47.76 0.77 o 4 2 0 142.59 130.47 0.79 o 5 2 0 30.72 30.17 0.27 o 6 2 0 9.23 11.11 0.19 o 7 2 0 93.37 93.73 0.81 o 8 2 0 339.99 359.20 2.83 o 9 2 0 33.75 31.87 0.37 o 10 2 0 1.13 1.21 0.17 o 1 3 0 1198.35 1373.62 16.27 o 2 3 0 71.22 66.13 0.80 o 3 3 0 64.53 68.03 0.47 o 4 3 0 110.99 104.92 0.71 o 5 3 0 18.58 15.77 0.20 o 6 3 0 362.31 361.41 2.82 o 7 3 0 127.89 124.90 1.15 o 8 3 0 5.61 6.20 0.28 o 9 3 0 12.84 12.45 0.28 o 0 4 0 17.56 14.22 0.20 o 1 4 0 203.00 216.46 1.26 o 2 4 0 43.81 54.04 0.40 o 3 4 0 199.80 212.40 1.29 o 4 4 0 46.77 52.04 0.46 o 5 4 0 793.84 849.40 6.76 o 6 4 0 147.37 144.77 1.30 o 7 4 0 48.37 46.88 0.54 o 8 4 0 4.50 4.93 0.21 o 9 4 0 96.67 95.40 1.18 o 1 5 0 148.57 152.15 0.93 o 2 5 0 77.53 76.81 0.57 o 3 5 0 113.62 114.92 0.79 o 4 5 0 69.49 66.03 0.57 o 5 5 0 76.81 79.17 0.76 o 6 5 0 16.34 14.66 0.33 o 7 5 0 56.60 55.65 0.60 o 8 5 0 45.45 44.10 0.53 o 0 6 0 334.97 357.65 3.57 o 1 6 0 69.70 66.93 0.51 o 2 6 0 14.87 15.61 0.25 o 3 6 0 118.40 98.68 0.87 o 4 6 0 0.33 0.80 0.11 o 5 6 0 101.10 96.73 1.29 o 6 6 0 5.47 4.72 0.27 o 7 6 0 99.98 109.05 1.25 o 8 6 0 6.81 6.42 0.27 o 1 7 0 92.84 77.07 1.00 o 2 7 0 268.90 256.33 2.45 o 3 7 0 10.36 12.85 0.24 o 4 7 0 81.86 80.70 0.85 o 5 7 0 4.94 5.64 0.22 o 6 7 0 7.71 7.26 0.24 o 7 7 0 2.70 4.44 0.29 o 0 8 0 124.31 120.86 2.27 o 1 8 0 101.48 95.44 1.05 o 2 8 0 0.32 0.52 0.14 o 3 8 0 3.17 2.94 0.18 o 4 8 0 239.97 247.71 2.56 o 5 8 0 161.69 162.01 3.28 o 6 8 0 9.57 10.53 0.37 o 1 9 0 8.43 11.51 0.33 o 2 9 0 11.54 9.12 0.29 o 3 9 0 29.03 26.98 0.43 o 4 9 0 4.67 3.99 0.24 o -10 1 1 27.11 26.87 0.54 o -9 1 1 26.82 26.17 0.37 o -8 1 1 28.04 28.02 0.71 o -7 1 1 233.04 229.32 1.85 o -6 1 1 163.80 169.36 1.15 o -5 1 1 153.47 136.16 0.92 o -4 1 1 360.75 375.13 2.08 o -3 1 1 41.97 43.18 0.44 o -2 1 1 4687.87 3329.94 59.64 o -1 1 1 644.80 604.08 13.08 o 0 1 1 1012.34 825.80 19.87 o 1 1 1 5.24 5.90 0.09 o 2 1 1 56.34 46.51 0.35 o 3 1 1 0.20 0.96 0.06 o 4 1 1 290.40 317.71 1.99 o 5 1 1 1.85 1.94 0.08 o 6 1 1 15.39 11.10 0.20 o 7 1 1 22.33 22.06 0.29 o 8 1 1 53.25 52.15 0.53 o 9 1 1 61.14 63.13 0.59 o 10 1 1 6.26 6.57 0.28 o -10 2 1 2.03 1.40 0.13 o -9 2 1 6.35 5.23 0.19 o -8 2 1 235.93 242.79 1.96 o -7 2 1 170.51 174.04 1.37 o -6 2 1 17.02 15.45 0.21 o -5 2 1 2.38 1.28 0.08 o -4 2 1 465.78 432.76 2.53 o -3 2 1 2112.44 2538.59 54.10 o -2 2 1 346.08 394.22 2.72 o -1 2 1 3315.62 2577.58 53.76 o 0 2 1 76.69 75.07 0.60 o 1 2 1 35.94 41.76 0.34 o 2 2 1 36.38 33.32 0.31 o 3 2 1 301.07 269.48 1.77 o 4 2 1 126.67 132.99 1.24 o 5 2 1 704.48 744.85 4.46 o 6 2 1 36.08 38.71 0.40 o 7 2 1 103.62 101.20 0.86 o 8 2 1 8.11 7.73 0.20 o 9 2 1 4.25 4.84 0.19 o -9 3 1 18.60 18.10 0.31 o -8 3 1 205.38 215.24 1.87 o -7 3 1 872.12 945.96 7.55 o -6 3 1 43.53 40.63 0.40 o -5 3 1 433.93 430.07 2.55 o -4 3 1 196.11 175.29 1.09 o -3 3 1 5.52 6.47 0.10 o -2 3 1 22.34 25.76 0.25 o -1 3 1 1140.80 1294.03 12.85 o 0 3 1 2229.18 2089.17 43.36 o 1 3 1 305.45 332.45 2.53 o 2 3 1 60.01 53.30 0.47 o 3 3 1 216.12 239.62 1.40 o 4 3 1 19.93 17.29 0.22 o 5 3 1 196.11 193.26 1.35 o 6 3 1 790.55 810.82 6.49 o 7 3 1 4.16 4.77 0.19 o 8 3 1 22.70 22.43 0.35 o 9 3 1 14.69 15.57 0.28 o -9 4 1 16.35 17.84 0.33 o -8 4 1 0.40 0.45 0.11 o -7 4 1 95.32 98.92 1.03 o -6 4 1 32.65 31.97 0.40 o -5 4 1 106.89 116.76 0.89 o -4 4 1 71.54 65.77 0.52 o -3 4 1 199.83 210.55 1.24 o -2 4 1 136.79 156.21 0.94 o -1 4 1 1613.18 1925.27 12.31 o 0 4 1 0.12 0.36 0.05 o 1 4 1 7.56 10.43 0.12 o 2 4 1 2.81 1.68 0.06 o 3 4 1 468.83 481.80 2.91 o 4 4 1 237.08 223.32 1.46 o 5 4 1 311.30 292.58 2.21 o 6 4 1 199.68 201.86 1.74 o 7 4 1 50.33 52.32 0.62 o 8 4 1 19.34 20.07 0.30 o 9 4 1 106.67 106.04 0.97 o -8 5 1 2.73 2.75 0.18 o -7 5 1 0.03 -0.06 0.10 o -6 5 1 1.00 0.37 0.10 o -5 5 1 259.38 253.56 1.93 o -4 5 1 3.83 2.99 0.13 o -3 5 1 129.69 125.71 0.85 o -2 5 1 319.39 336.90 2.06 o -1 5 1 220.16 245.26 1.48 o 0 5 1 123.71 138.86 0.96 o 1 5 1 136.21 141.37 0.89 o 2 5 1 40.28 43.43 0.38 o 3 5 1 104.78 108.99 0.77 o 4 5 1 62.53 57.40 0.51 o 5 5 1 0.27 0.94 0.09 o 6 5 1 8.16 9.28 0.23 o 7 5 1 1.73 1.63 0.13 o 8 5 1 13.46 14.65 0.32 o -8 6 1 26.51 29.46 0.72 o -7 6 1 0.94 1.67 0.15 o -6 6 1 1.32 1.91 0.16 o -5 6 1 42.38 41.26 0.89 o -4 6 1 22.83 25.66 0.37 o -3 6 1 104.77 76.02 0.74 o -2 6 1 0.09 0.68 0.10 o -1 6 1 6.26 7.74 0.21 o 0 6 1 161.41 149.68 1.19 o 1 6 1 384.21 394.32 2.94 o 2 6 1 30.37 31.79 0.37 o 3 6 1 16.47 12.62 0.23 o 4 6 1 10.67 11.90 0.32 o 5 6 1 14.72 14.53 0.31 o 6 6 1 59.68 57.78 0.70 o 7 6 1 154.29 167.57 1.67 o -7 7 1 0.14 0.84 0.17 o -6 7 1 37.06 38.35 0.52 o -5 7 1 27.13 28.03 0.47 o -4 7 1 2.69 2.40 0.20 o -3 7 1 408.80 399.64 3.29 o -2 7 1 18.41 16.63 0.31 o -1 7 1 27.14 33.99 0.43 o 0 7 1 19.15 19.84 0.31 o 1 7 1 5.43 3.17 0.25 o 2 7 1 132.05 137.15 1.31 o 3 7 1 313.43 317.54 3.53 o 4 7 1 27.22 30.76 0.43 o 5 7 1 66.75 72.34 0.78 o 6 7 1 46.24 48.91 0.62 o 7 7 1 35.76 39.40 0.61 o -6 8 1 54.33 53.12 0.69 o -5 8 1 18.07 18.04 0.35 o -4 8 1 73.49 75.80 1.02 o -3 8 1 32.51 35.96 0.56 o -2 8 1 21.84 21.38 0.42 o -1 8 1 57.85 51.15 0.70 o 0 8 1 13.83 12.47 0.31 o 1 8 1 172.23 168.38 1.70 o 2 8 1 11.52 13.33 0.34 o 3 8 1 97.70 97.51 1.06 o 4 8 1 15.34 14.09 0.37 o 5 8 1 11.36 7.54 0.28 o -4 9 1 65.17 72.82 1.08 o -3 9 1 0.82 0.65 0.20 o -2 9 1 26.40 23.73 0.43 o -1 9 1 23.35 23.78 0.43 o 0 9 1 7.05 8.25 0.29 o 1 9 1 13.75 12.42 0.34 o 2 9 1 1.03 0.97 0.16 o 3 9 1 71.26 70.81 0.87 o 4 9 1 3.42 3.48 0.36 o -10 0 2 115.68 120.23 1.64 o -9 0 2 16.67 19.39 0.43 o -8 0 2 182.25 183.56 2.97 o -7 0 2 63.01 62.40 0.86 o -6 0 2 184.52 191.56 1.89 o -5 0 2 27.29 26.34 0.31 o -4 0 2 10.15 12.54 0.18 o -3 0 2 172.21 174.51 1.63 o -2 0 2 1452.26 1267.18 39.79 o -1 0 2 652.49 587.85 11.38 o 0 0 2 3983.07 2632.25 149.28 o 1 0 2 4358.66 2733.37 116.46 o 2 0 2 3113.01 2544.61 92.99 o 3 0 2 637.85 589.12 4.96 o 4 0 2 3023.24 3714.56 110.37 o 5 0 2 240.09 260.44 2.26 o 6 0 2 138.62 146.04 1.48 o 7 0 2 128.80 125.51 2.05 o 8 0 2 110.26 117.99 1.49 o 9 0 2 13.44 12.87 0.35 o -10 1 2 183.97 185.38 1.82 o -9 1 2 168.46 175.12 1.60 o -8 1 2 141.81 141.18 1.56 o -7 1 2 10.29 10.41 0.22 o -6 1 2 9.02 11.81 0.19 o -5 1 2 17.92 15.37 0.17 o -4 1 2 121.78 109.50 0.80 o -2 1 2 20427.80 12729.79 549.22 o -1 1 2 867.64 799.26 17.94 o 0 1 2 1111.76 890.52 29.06 o 1 1 2 428.67 418.58 3.33 o 2 1 2 54.43 38.13 0.32 o 3 1 2 2112.16 2532.29 45.60 o 4 1 2 51.13 60.12 0.41 o 5 1 2 328.71 327.30 2.16 o 6 1 2 7.50 8.95 0.17 o 7 1 2 64.80 63.01 0.56 o 8 1 2 23.24 20.57 0.31 o 9 1 2 9.12 9.20 0.22 o -10 2 2 3.88 2.27 0.18 o -9 2 2 35.33 35.38 0.44 o -8 2 2 689.92 737.27 6.10 o -7 2 2 0.62 0.34 0.08 o -6 2 2 0.22 0.21 0.08 o -5 2 2 20.66 24.57 0.26 o -4 2 2 497.31 567.75 3.30 o -3 2 2 762.31 858.36 7.57 o -2 2 2 1927.06 2104.76 33.99 o -1 2 2 0.94 2.21 0.08 o 0 2 2 2.22 1.82 0.08 o 1 2 2 1134.80 1197.87 25.73 o 2 2 2 720.44 769.07 6.08 o 3 2 2 106.15 98.88 0.85 o 4 2 2 208.24 202.58 1.20 o 5 2 2 13.24 12.96 0.17 o 6 2 2 78.61 75.31 0.70 o 7 2 2 0.02 0.00 0.08 o 8 2 2 29.18 28.73 0.35 o 9 2 2 1.10 1.27 0.15 o -10 3 2 4.23 3.61 0.19 o -9 3 2 14.25 14.88 0.32 o -8 3 2 14.46 14.59 0.29 o -7 3 2 32.64 31.50 0.39 o -6 3 2 4.44 4.11 0.14 o -5 3 2 2.78 2.83 0.11 o -4 3 2 128.25 125.43 0.80 o -3 3 2 5.83 2.97 0.08 o -2 3 2 349.29 355.53 2.08 o -1 3 2 20.06 17.32 0.20 o 0 3 2 337.06 337.38 2.88 o 1 3 2 588.61 701.95 5.42 o 2 3 2 296.20 308.59 1.93 o 3 3 2 743.38 818.21 4.86 o 4 3 2 7.48 7.23 0.13 o 5 3 2 253.17 247.27 1.58 o 6 3 2 584.87 607.25 4.65 o 7 3 2 334.34 356.29 2.82 o 8 3 2 5.34 5.44 0.21 o 9 3 2 11.81 10.71 0.25 o -9 4 2 6.96 7.75 0.24 o -8 4 2 0.17 0.23 0.12 o -7 4 2 19.70 18.43 0.41 o -6 4 2 11.63 10.65 0.22 o -5 4 2 9.98 9.06 0.18 o -4 4 2 103.83 99.31 0.66 o -3 4 2 101.64 112.69 0.75 o -2 4 2 322.93 340.38 2.00 o -1 4 2 647.71 666.31 3.63 o 0 4 2 269.81 280.33 1.71 o 1 4 2 5.10 5.50 0.10 o 2 4 2 899.66 925.68 5.75 o 3 4 2 166.42 175.01 1.09 o 4 4 2 230.69 210.02 1.34 o 5 4 2 446.32 459.81 3.38 o 6 4 2 41.91 40.96 0.48 o 7 4 2 17.82 17.92 0.30 o 8 4 2 4.71 4.65 0.17 o -9 5 2 3.90 4.67 0.38 o -8 5 2 39.75 41.43 0.54 o -7 5 2 54.49 53.35 0.61 o -6 5 2 5.38 6.16 0.21 o -5 5 2 8.08 4.48 0.17 o -4 5 2 24.73 20.80 0.29 o -3 5 2 82.88 81.07 0.63 o -2 5 2 33.03 33.75 0.28 o -1 5 2 318.72 321.70 1.92 o 0 5 2 92.50 96.80 0.68 o 1 5 2 12.88 13.65 0.16 o 2 5 2 0.20 0.20 0.06 o 3 5 2 933.71 987.63 6.09 o 4 5 2 642.18 663.16 4.60 o 5 5 2 399.15 419.37 3.11 o 6 5 2 37.10 36.62 0.45 o 7 5 2 3.11 3.11 0.16 o 8 5 2 5.97 5.61 0.20 o -8 6 2 1.03 1.03 0.19 o -7 6 2 163.21 169.11 1.68 o -6 6 2 17.08 15.79 0.32 o -5 6 2 3.69 1.89 0.19 o -4 6 2 85.72 78.28 0.78 o -3 6 2 89.55 67.55 0.64 o -2 6 2 10.77 10.99 0.26 o -1 6 2 5.21 6.20 0.15 o 0 6 2 120.84 107.89 0.83 o 1 6 2 13.93 11.78 0.19 o 2 6 2 11.20 11.19 0.20 o 3 6 2 55.92 52.32 0.53 o 4 6 2 14.72 14.12 0.24 o 5 6 2 8.77 7.60 0.21 o 6 6 2 16.50 16.04 0.29 o 7 6 2 2.17 1.98 0.15 o -7 7 2 21.60 22.36 0.43 o -6 7 2 24.98 24.78 0.44 o -5 7 2 53.62 54.19 0.71 o -4 7 2 0.19 0.13 0.11 o -3 7 2 77.90 61.17 0.68 o -2 7 2 3.96 2.24 0.22 o -1 7 2 3.95 3.44 0.16 o 0 7 2 6.36 6.06 0.18 o 1 7 2 11.82 8.34 0.25 o 2 7 2 208.34 198.40 1.72 o 3 7 2 333.22 340.51 3.48 o 4 7 2 32.96 33.65 0.48 o 5 7 2 52.32 59.77 0.71 o 6 7 2 2.25 2.09 0.17 o -6 8 2 2.31 0.81 0.25 o -5 8 2 127.11 124.97 1.53 o -4 8 2 144.01 136.53 1.66 o -3 8 2 20.38 23.21 0.48 o -2 8 2 0.00 0.05 0.12 o -1 8 2 74.34 73.98 0.80 o 0 8 2 23.38 21.32 0.37 o 1 8 2 31.08 29.67 0.46 o 2 8 2 89.05 91.74 1.02 o 3 8 2 185.88 198.11 2.11 o 4 8 2 39.47 37.06 0.61 o 5 8 2 29.20 32.25 0.67 o -4 9 2 25.47 29.22 0.57 o -3 9 2 0.33 0.60 0.17 o -2 9 2 71.37 69.46 0.87 o -1 9 2 184.33 187.49 2.00 o 0 9 2 21.74 22.92 0.47 o 1 9 2 46.81 48.67 0.67 o 2 9 2 113.04 116.49 1.44 o 3 9 2 1.78 1.19 0.16 o -10 1 3 87.08 87.11 0.88 o -9 1 3 40.78 43.55 0.51 o -8 1 3 95.53 95.12 0.88 o -7 1 3 34.20 35.62 0.41 o -6 1 3 77.55 76.05 0.60 o -5 1 3 644.98 700.31 3.95 o -4 1 3 123.40 134.38 0.97 o -3 1 3 743.59 829.79 5.26 o -2 1 3 4682.18 4083.00 69.46 o -1 1 3 234.62 254.06 1.94 o 0 1 3 102.64 112.39 0.94 o 1 1 3 20.38 16.60 0.17 o 2 1 3 2951.22 3208.69 114.52 o 3 1 3 3.35 5.26 0.09 o 4 1 3 163.78 185.76 1.17 o 5 1 3 1.87 1.47 0.07 o 6 1 3 5.01 4.88 0.14 o 7 1 3 0.02 -0.09 0.09 o 8 1 3 11.40 13.35 0.23 o 9 1 3 17.41 16.26 0.33 o -10 2 3 9.04 9.41 0.28 o -9 2 3 252.31 251.78 2.63 o -8 2 3 0.03 0.16 0.14 o -7 2 3 53.28 49.24 0.52 o -6 2 3 259.80 263.61 1.75 o -5 2 3 0.27 0.41 0.06 o -4 2 3 1413.57 1649.33 8.92 o -3 2 3 312.61 326.71 2.02 o -2 2 3 1524.44 1556.48 38.05 o -1 2 3 1263.61 1388.37 29.65 o 0 2 3 235.64 230.25 1.87 o 1 2 3 137.77 157.62 1.39 o 2 2 3 767.58 873.23 7.18 o 3 2 3 79.95 69.65 0.44 o 4 2 3 127.17 127.19 0.79 o 5 2 3 9.70 9.69 0.16 o 6 2 3 14.50 12.50 0.20 o 7 2 3 2.07 2.08 0.14 o 8 2 3 0.53 0.24 0.09 o 9 2 3 32.30 31.00 0.53 o -10 3 3 43.18 39.87 0.55 o -9 3 3 25.07 25.96 0.43 o -8 3 3 17.12 17.41 0.31 o -7 3 3 14.10 12.11 0.24 o -6 3 3 23.13 18.95 0.25 o -5 3 3 292.45 309.59 1.94 o -4 3 3 1474.02 1795.47 10.58 o -3 3 3 1941.34 2345.21 14.94 o -2 3 3 280.02 275.04 1.57 o -1 3 3 47.48 50.13 0.42 o 0 3 3 101.67 105.71 1.04 o 1 3 3 76.81 78.20 0.60 o 2 3 3 1218.83 1386.29 8.17 o 3 3 3 86.51 99.37 0.67 o 4 3 3 2.26 1.17 0.07 o 5 3 3 75.22 70.72 0.57 o 6 3 3 2.16 1.84 0.12 o 7 3 3 262.74 279.14 2.37 o 8 3 3 30.08 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